N-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-1-(4-methoxyphenyl)methanamine;hydrochloride

C22H26ClNO3S — CID 2995338

IUPACN-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-1-(4-methoxyphenyl)methanamine;hydrochloride
SMILESCCOc1cc(CNCc2ccc(OC)cc2)ccc1OCc1cccs1.Cl
InChIInChI=1S/C22H25NO3S.ClH/c1-3-25-22-13-18(8-11-21(22)26-16-20-5-4-12-27-20)15-23-14-17-6-9-19(24-2)10-7-17;/h4-13,23H,3,14-16H2,1-2H3;1H
InChIKeyKWTPBAYAQIBZKN-UHFFFAOYSA-N
MW419.97 g/mol
LogP5.45
Rot. Bonds10

About N-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-1-(4-methoxyphenyl)methanamine;hydrochloride

N-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-1-(4-methoxyphenyl)methanamine;hydrochloride (PubChem CID 2995338) has the molecular formula C22H26ClNO3S and a molecular weight of 419.97 g/mol. Its IUPAC name is N-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-1-(4-methoxyphenyl)methanamine;hydrochloride.

Molecular Properties

Compound NameN-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-1-(4-methoxyphenyl)methanamine;hydrochloride
PubChem CID2995338
Molecular FormulaC22H26ClNO3S
Molecular Weight419.97 g/mol
Exact Mass419.13
IUPAC NameN-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-1-(4-methoxyphenyl)methanamine;hydrochloride
SMILESCCOc1cc(CNCc2ccc(OC)cc2)ccc1OCc1cccs1.Cl
InChIInChI=1S/C22H25NO3S.ClH/c1-3-25-22-13-18(8-11-21(22)26-16-20-5-4-12-27-20)15-23-14-17-6-9-19(24-2)10-7-17;/h4-13,23H,3,14-16H2,1-2H3;1H
InChIKeyKWTPBAYAQIBZKN-UHFFFAOYSA-N
XLogP5.45
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.97
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]propan-1-amine;hydrochloride
CID 17290142
[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl-[(4-methoxyphenyl)methyl]azanium
CID 7379837
N-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-2-methoxyethanamine
CID 4723249
N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(4-methoxyphenyl)methanamine;hydrochloride
CID 17055041
N-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-2-phenylethanamine
CID 4715972
N-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]propan-2-amine
CID 60657605
1-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-N-(thiophen-2-ylmethyl)methanamine
CID 4716154
(2R)-1-[2-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]ethylamino]propan-2-ol
CID 8621370
N-(1H-benzimidazol-2-ylmethyl)-1-[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methanamine
CID 9113063
2-[[4-(chloromethyl)-2-ethoxyphenoxy]methyl]thiophene
CID 28535748
N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]prop-2-en-1-amine;hydrochloride
CID 6463534
1-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(thiophen-2-ylmethyl)methanamine;hydrochloride
CID 17293810

Frequently Asked Questions

What is the IUPAC name of N-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-1-(4-methoxyphenyl)methanamine;hydrochloride?
The IUPAC name of N-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-1-(4-methoxyphenyl)methanamine;hydrochloride (CID 2995338) is N-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-1-(4-methoxyphenyl)methanamine;hydrochloride.
What is the SMILES notation for N-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-1-(4-methoxyphenyl)methanamine;hydrochloride?
The canonical SMILES for N-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-1-(4-methoxyphenyl)methanamine;hydrochloride is CCOc1cc(CNCc2ccc(OC)cc2)ccc1OCc1cccs1.Cl.
What is the InChIKey of N-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-1-(4-methoxyphenyl)methanamine;hydrochloride?
The InChIKey is KWTPBAYAQIBZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3S.ClH/c1-3-25-22-13-18(8-11-21(22)26-16-20-5-4-12-27-20)15-23-14-17-6-9-19(24-2)10-7-17;/h4-13,23H,3,14-16H2,1-2H3;1H.
What are the key properties of N-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-1-(4-methoxyphenyl)methanamine;hydrochloride?
N-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-1-(4-methoxyphenyl)methanamine;hydrochloride has a molecular weight of 419.97 g/mol, XLogP of 5.45, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-1-(4-methoxyphenyl)methanamine;hydrochloride is sourced from PubChem (CID 2995338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).